Name: Dolcanatide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218850964
Cas No:1092457-65-2
常用名:Dolcanatide
IUPAC:(4S)-4-[(2S)-2-[(2R)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-4-{[(1R,4S,10S,16R,19S,22S,25R,32S,38R)-10-(carbamoylmethyl)-38-{[(1R)-1-carboxy-3-methylbutyl]carbamoyl}-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2S)-2-[(2R)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-4-{[(1R,4S,10S,16R,19S,22S,25R,32S,38R)-10-(carbamoylmethyl)-38-{[(1R)-1-carboxy-3-methylbutyl]carbamoyl}-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl]carbamoyl}butanoic acid
InChI key:NSPHQWLKCGGCQR-NWUCRPRGSA-N

分子式:C65H104N18O26S4
分子量:1681.89
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CSSC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)NC(=O)[C@H](C)NC(=O)C(NC(=O)[C@H](CC(N)=O)NC(=O)C(NC2=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@H](CC(C)C)C(O)=O
SMILES:[H][C@@]12CSSC[C@H](NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)NC(=O)[C@H](C)NC(=O)C(NC(=O)[C@H](CC(N)=O)NC(=O)C(NC2=O)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@H](CC(C)C)C(O)=O

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